The synthesis of pyrrole from C4‐olefinated isoxazole catalyzed by ruthenium: A density functional theory study

Abstract

The mechanisms of ruthenium‐catalyzed synthesis of pyrrole from C4‐olefinated isoxazole were investigated by employing the density functional theory (DFT) calculations. Three main steps are included in this reaction: NO cleavage, 1,5‐cyclization, and H‐transfer steps. The H‐transfer is calculated to be the rate‐determining step with the overall barrier of 19.7 kcal/mol. The role of Cu(OAc)2 employed in this reaction is to supply HOAc molecule, which could reduce the barrier of the rate‐determining step to make the step more feasible.